GENERAL INFO

Title: epyrifenacil_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365426
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2285.66074774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0993 4.4554 -0.9668 5.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8102 -202.3916 -207.0533 -0.8435 -11.7633 7.2035

JOB |

Energies

Energy Value Units
SCF Done: -2285.66074774 Eh
Zero-point correction 0.357811 Eh
Thermal correction to Energy 0.389309 Eh
Thermal correction to Enthalpy 0.390253 Eh
Thermal correction to Gibbs Free Energy 0.292309 Eh
Sum of electronic and zero-point Energies -2285.302937 Eh
Sum of electronic and thermal Energies -2285.271439 Eh
Sum of electronic and thermal Enthalpies -2285.270494 Eh
Sum of electronic and thermal Free Energies -2285.368439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0993 4.4554 -0.9668 5.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8102 -202.3916 -207.0533 -0.8435 -11.7633 7.2035

JOB |

Energies

Energy Value Units
SCF Done: -2285.66074774 Eh

Energy Value Units
HF -2285.6607477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0993 4.4554 -0.9668 5.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8102 -202.3916 -207.0533 -0.8435 -11.7633 7.2035

JOB |

Energies

Energy Value Units
SCF Done: -2285.66074774 Eh

Energy Value Units
HF -2285.6607477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0993 4.4554 -0.9668 5.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8102 -202.3916 -207.0533 -0.8435 -11.7633 7.2035

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2285.79423614 Eh

Energy Value Units
HF -2285.7942361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1638 4.3321 -1.0558 5.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5002 -201.7167 -206.3424 -0.7850 -11.3608 6.8330

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